2-benzylsulfanyl-4-thiophen-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C21H18N2S2 — CID 46838816

IUPAC2-benzylsulfanyl-4-thiophen-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1c(SCc2ccccc2)nc2c(c1-c1ccsc1)CCCC2
InChIInChI=1S/C21H18N2S2/c22-12-18-20(16-10-11-24-14-16)17-8-4-5-9-19(17)23-21(18)25-13-15-6-2-1-3-7-15/h1-3,6-7,10-11,14H,4-5,8-9,13H2
InChIKeyWVNCYWHQSGTBQC-UHFFFAOYSA-N
MW362.52 g/mol
LogP5.85
Rot. Bonds4

About 2-benzylsulfanyl-4-thiophen-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-benzylsulfanyl-4-thiophen-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 46838816) has the molecular formula C21H18N2S2 and a molecular weight of 362.52 g/mol. Its IUPAC name is 2-benzylsulfanyl-4-thiophen-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-benzylsulfanyl-4-thiophen-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID46838816
Molecular FormulaC21H18N2S2
Molecular Weight362.52 g/mol
Exact Mass362.09
IUPAC Name2-benzylsulfanyl-4-thiophen-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1c(SCc2ccccc2)nc2c(c1-c1ccsc1)CCCC2
InChIInChI=1S/C21H18N2S2/c22-12-18-20(16-10-11-24-14-16)17-8-4-5-9-19(17)23-21(18)25-13-15-6-2-1-3-7-15/h1-3,6-7,10-11,14H,4-5,8-9,13H2
InChIKeyWVNCYWHQSGTBQC-UHFFFAOYSA-N
XLogP5.85
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.52
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-4-thiophen-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-benzylsulfanyl-4-thiophen-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 46838816) is 2-benzylsulfanyl-4-thiophen-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-benzylsulfanyl-4-thiophen-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-benzylsulfanyl-4-thiophen-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is N#Cc1c(SCc2ccccc2)nc2c(c1-c1ccsc1)CCCC2.
What is the InChIKey of 2-benzylsulfanyl-4-thiophen-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is WVNCYWHQSGTBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2S2/c22-12-18-20(16-10-11-24-14-16)17-8-4-5-9-19(17)23-21(18)25-13-15-6-2-1-3-7-15/h1-3,6-7,10-11,14H,4-5,8-9,13H2.
What are the key properties of 2-benzylsulfanyl-4-thiophen-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-benzylsulfanyl-4-thiophen-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 362.52 g/mol, XLogP of 5.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4-thiophen-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 46838816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).